ab initio molecular dynamics

Ab initio molecular dynamics is a computational method that simulates how atoms and molecules move over time by directly calculating their interactions from fundamental physical laws, specifically quantum mechanics. Unlike classical methods that use approximate force fields, ab initio approaches determine forces based on the actual electronic structure of the system at each step. This allows for highly accurate predictions of molecular behavior in various environments, making it valuable for studying chemical reactions, material properties, and biological processes at an atomic level. Essentially, it combines quantum calculations with dynamic simulations to observe how matter behaves in real-time.